Information card for entry 4324777

Structure parameters

• Common name: Sad170, Barun Jana, Sadow
• Formula: C41 H40 Br2 Fe P4
• Calculated formula: C41 H40 Br2 Fe P4
• SMILES: Br[Fe]123(Br)[P@@](c4ccccc4)(CC[P]1(c1ccccc1)c1ccccc1)C[P@]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1.Br[Fe]123(Br)[P@](c4ccccc4)(CC[P]1(c1ccccc1)c1ccccc1)C[P@@]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Monomeric Fe(II) and Ru(II) Complexes of Tetradentate Phosphines
• Authors of publication: Barun Jana; Arkady Ellern; Oleg Pestovsky; Aaron Sadow; Andreja Bakac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3010 - 3016
• a: 9.4019 ± 0.0011 Å
• b: 34.565 ± 0.004 Å
• c: 22.463 ± 0.003 Å
• α: 90°
• β: 99.51 ± 0.002°
• γ: 90°
• Cell volume: 7199.6 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No